REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3a75_1_B DATA FIRST_RESID 403 DATA SEQUENCE TTHFTVADRW GNVVSYTTTI EQLFGTGIMV PDYGVILNNE LTDFDAIPGG DATA SEQUENCE ANEVQPNKRP LSSMTPTILF KDDKPVLTVG SPGGATIISS VLQTILYHIE DATA SEQUENCE YGMELKAAVE EPRIYTNSMS SYRYEDGVPK DVLSKLNGMG HKFGTSPVDI DATA SEQUENCE GNVQSISIDH ENGTFKGVAD SSRNGAAIGI NL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 403 T HA 0.000 nan 4.350 nan 0.000 0.228 403 T C 0.000 174.689 174.700 -0.018 0.000 1.109 403 T CA 0.000 62.082 62.100 -0.029 0.000 1.349 403 T CB 0.000 68.854 68.868 -0.023 0.000 0.612 404 T N 0.914 115.472 114.554 0.007 0.000 2.932 404 T HA 0.616 4.966 4.350 0.000 0.000 0.318 404 T C -2.127 172.620 174.700 0.077 0.000 1.265 404 T CA -0.538 61.585 62.100 0.038 0.000 1.036 404 T CB 1.383 70.266 68.868 0.025 0.000 1.209 404 T HN 0.767 nan 8.240 nan 0.000 0.484 405 H N 3.169 122.245 119.070 0.010 0.000 2.529 405 H HA 0.726 5.282 4.556 0.000 0.000 0.348 405 H C -1.053 174.305 175.328 0.050 0.000 1.079 405 H CA -0.698 55.323 56.048 -0.046 0.000 1.198 405 H CB 0.697 30.427 29.762 -0.053 0.000 1.521 405 H HN 0.562 nan 8.280 nan 0.000 0.514 406 F N 0.901 120.441 119.950 -0.683 0.000 2.664 406 F HA 0.727 5.255 4.527 0.000 0.000 0.317 406 F C -1.099 174.436 175.800 -0.443 0.000 1.108 406 F CA -0.941 56.812 58.000 -0.412 0.000 0.957 406 F CB 1.749 40.605 39.000 -0.240 0.000 1.365 406 F HN 0.559 nan 8.300 nan 0.000 0.475 407 T N 0.760 115.314 114.554 -0.000 0.000 2.889 407 T HA 0.730 5.080 4.350 0.000 0.000 0.315 407 T C -2.221 172.545 174.700 0.111 0.000 1.291 407 T CA -0.475 61.621 62.100 -0.007 0.000 1.028 407 T CB 1.685 70.560 68.868 0.011 0.000 1.235 407 T HN 0.837 nan 8.240 nan 0.000 0.491 408 V N 2.075 122.048 119.914 0.097 0.000 2.888 408 V HA 0.943 5.064 4.120 0.000 0.000 0.309 408 V C -0.421 175.703 176.094 0.050 0.000 1.114 408 V CA -0.811 61.532 62.300 0.073 0.000 0.940 408 V CB 1.727 33.615 31.823 0.108 0.000 1.021 408 V HN 1.281 nan 8.190 nan 0.000 0.426 409 A N 2.724 125.532 122.820 -0.019 0.000 2.422 409 A HA 0.923 5.243 4.320 0.000 0.000 0.302 409 A C -1.266 176.195 177.584 -0.205 0.000 1.041 409 A CA -0.533 51.502 52.037 -0.002 0.000 0.708 409 A CB 1.729 20.822 19.000 0.154 0.000 1.257 409 A HN 0.971 nan 8.150 nan 0.000 0.414 410 D N 0.265 120.634 120.400 -0.051 0.000 2.467 410 D HA 0.428 5.068 4.640 0.000 0.000 0.245 410 D C 0.733 176.983 176.300 -0.083 0.000 1.038 410 D CA -0.822 53.119 54.000 -0.097 0.000 1.038 410 D CB 0.644 41.547 40.800 0.171 0.000 1.278 410 D HN 0.348 nan 8.370 nan 0.000 0.564 411 R N -0.605 119.716 120.500 -0.298 0.000 2.127 411 R HA -0.061 4.279 4.340 0.000 0.000 0.238 411 R C 1.019 177.150 176.300 -0.281 0.000 1.134 411 R CA 1.300 57.161 56.100 -0.397 0.000 0.975 411 R CB -0.111 29.618 30.300 -0.951 0.000 0.865 411 R HN 0.568 nan 8.270 nan 0.000 0.447 412 W N -0.416 120.944 121.300 0.100 0.000 3.256 412 W HA 0.214 4.874 4.660 0.000 0.000 0.269 412 W C 1.008 177.599 176.519 0.119 0.000 1.310 412 W CA 0.855 58.257 57.345 0.095 0.000 1.673 412 W CB 0.400 29.898 29.460 0.063 0.000 1.115 412 W HN 0.427 nan 8.180 nan 0.000 0.686 413 G N 0.679 109.670 108.800 0.319 0.000 2.195 413 G HA2 -0.266 3.694 3.960 0.000 0.000 0.224 413 G HA3 -0.266 3.694 3.960 0.000 0.000 0.224 413 G C 0.086 175.140 174.900 0.257 0.000 0.990 413 G CA -0.254 45.016 45.100 0.283 0.000 0.639 413 G HN 0.283 nan 8.290 nan 0.000 0.514 414 N N -0.241 118.616 118.700 0.261 0.000 2.508 414 N HA 0.489 5.230 4.740 0.000 0.000 0.264 414 N C -0.360 175.255 175.510 0.175 0.000 1.216 414 N CA 0.307 53.476 53.050 0.198 0.000 0.943 414 N CB 1.800 40.395 38.487 0.180 0.000 1.113 414 N HN 0.182 nan 8.380 nan 0.000 0.447 415 V N 1.758 121.757 119.914 0.142 0.000 2.760 415 V HA 0.440 4.560 4.120 0.000 0.000 0.309 415 V C -0.642 175.505 176.094 0.088 0.000 1.077 415 V CA -0.761 61.608 62.300 0.114 0.000 0.910 415 V CB 2.032 33.910 31.823 0.092 0.000 1.008 415 V HN 0.315 nan 8.190 nan 0.000 0.424 416 V N 2.752 122.711 119.914 0.075 0.000 2.588 416 V HA 0.686 4.806 4.120 0.000 0.000 0.304 416 V C -0.229 175.876 176.094 0.019 0.000 1.042 416 V CA -0.372 61.959 62.300 0.051 0.000 0.877 416 V CB 2.040 33.913 31.823 0.083 0.000 0.996 416 V HN 0.840 nan 8.190 nan 0.000 0.425 417 S N 3.876 119.578 115.700 0.003 0.000 2.707 417 S HA 0.667 5.137 4.470 0.000 0.000 0.303 417 S C -1.823 172.779 174.600 0.004 0.000 1.132 417 S CA -0.399 57.818 58.200 0.028 0.000 1.046 417 S CB 0.674 63.959 63.200 0.142 0.000 1.004 417 S HN 0.627 nan 8.310 nan 0.000 0.483 418 Y N 3.700 123.687 120.300 -0.521 0.000 2.331 418 Y HA 0.515 5.065 4.550 0.000 0.000 0.326 418 Y C -0.639 174.931 175.900 -0.550 0.000 1.020 418 Y CA -0.903 56.856 58.100 -0.567 0.000 1.136 418 Y CB 1.513 39.454 38.460 -0.865 0.000 1.157 418 Y HN 0.542 nan 8.280 nan 0.000 0.444 419 T N 4.282 118.978 114.554 0.236 0.000 2.824 419 T HA 0.582 4.932 4.350 0.000 0.000 0.280 419 T C -0.453 174.324 174.700 0.129 0.000 0.995 419 T CA -0.479 61.724 62.100 0.172 0.000 1.009 419 T CB 1.664 70.652 68.868 0.200 0.000 0.955 419 T HN 0.619 nan 8.240 nan 0.000 0.452 420 T N 1.169 115.726 114.554 0.005 0.000 2.894 420 T HA 0.724 5.074 4.350 0.000 0.000 0.309 420 T C -1.195 173.508 174.700 0.004 0.000 1.208 420 T CA -0.369 61.743 62.100 0.020 0.000 1.016 420 T CB 2.123 70.909 68.868 -0.136 0.000 1.192 420 T HN 0.725 nan 8.240 nan 0.000 0.491 421 T N 1.486 116.048 114.554 0.013 0.000 2.749 421 T HA 0.527 4.877 4.350 0.000 0.000 0.310 421 T C -0.337 174.359 174.700 -0.006 0.000 1.496 421 T CA -0.372 61.724 62.100 -0.007 0.000 1.006 421 T CB 0.939 69.801 68.868 -0.009 0.000 1.457 421 T HN 0.709 nan 8.240 nan 0.000 0.497 422 I N -0.192 120.368 120.570 -0.017 0.000 4.050 422 I HA 0.560 4.730 4.170 0.000 0.000 0.327 422 I C 0.709 176.822 176.117 -0.005 0.000 1.473 422 I CA -0.404 60.893 61.300 -0.005 0.000 1.124 422 I CB 0.391 38.391 38.000 0.000 0.000 1.129 422 I HN 0.613 nan 8.210 nan 0.000 0.428 423 E N 1.448 121.638 120.200 -0.016 0.000 2.761 423 E HA -0.183 4.167 4.350 0.000 0.000 0.336 423 E C -0.258 176.332 176.600 -0.016 0.000 1.352 423 E CA 1.315 57.704 56.400 -0.017 0.000 1.145 423 E CB -0.980 28.715 29.700 -0.009 0.000 1.750 423 E HN 0.506 nan 8.360 nan 0.000 0.556 424 Q N 0.782 120.583 119.800 0.001 0.000 2.584 424 Q HA 0.265 4.605 4.340 0.000 0.000 0.235 424 Q C 0.183 176.180 176.000 -0.005 0.000 1.079 424 Q CA -0.097 55.711 55.803 0.008 0.000 0.977 424 Q CB -0.042 28.718 28.738 0.037 0.000 1.293 424 Q HN 0.368 nan 8.270 nan 0.000 0.553 425 L N 1.176 122.394 121.223 -0.009 0.000 2.462 425 L HA -0.025 4.315 4.340 0.000 0.000 0.272 425 L C 0.391 177.289 176.870 0.046 0.000 1.166 425 L CA 1.022 55.808 54.840 -0.090 0.000 0.880 425 L CB -0.595 41.420 42.059 -0.073 0.000 1.142 425 L HN 0.621 nan 8.230 nan 0.000 0.473 426 F N 1.337 121.287 119.950 -0.001 0.000 2.914 426 F HA -0.284 4.243 4.527 0.000 0.000 0.304 426 F C 1.629 177.431 175.800 0.004 0.000 0.712 426 F CA 0.692 58.693 58.000 0.002 0.000 1.211 426 F CB -1.986 37.015 39.000 0.002 0.000 1.515 426 F HN 0.852 nan 8.300 nan 0.000 0.350 427 G N 0.839 109.707 108.800 0.114 0.000 2.651 427 G HA2 -0.479 3.481 3.960 0.000 0.000 0.315 427 G HA3 -0.479 3.481 3.960 0.000 0.000 0.315 427 G C 0.979 175.933 174.900 0.089 0.000 1.258 427 G CA 1.842 46.989 45.100 0.078 0.000 1.002 427 G HN 1.056 nan 8.290 nan 0.000 0.551 428 T N -0.965 113.633 114.554 0.073 0.000 3.035 428 T HA 0.340 4.690 4.350 0.000 0.000 0.268 428 T C 2.671 177.408 174.700 0.062 0.000 1.109 428 T CA 1.944 64.080 62.100 0.060 0.000 1.119 428 T CB -0.163 68.733 68.868 0.047 0.000 0.900 428 T HN 2.772 nan 8.240 nan 0.000 0.503 429 G N 1.358 110.210 108.800 0.086 0.000 2.195 429 G HA2 -0.213 3.747 3.960 0.000 0.000 0.246 429 G HA3 -0.213 3.747 3.960 0.000 0.000 0.246 429 G C 0.078 174.998 174.900 0.032 0.000 0.984 429 G CA -0.026 45.108 45.100 0.056 0.000 0.633 429 G HN 0.659 nan 8.290 nan 0.000 0.525 430 I N 1.539 122.134 120.570 0.043 0.000 2.471 430 I HA 0.461 4.631 4.170 0.000 0.000 0.286 430 I C 0.660 176.805 176.117 0.046 0.000 1.079 430 I CA 0.001 61.322 61.300 0.036 0.000 1.398 430 I CB 1.331 39.352 38.000 0.035 0.000 1.403 430 I HN 0.273 nan 8.210 nan 0.000 0.530 431 M N 6.782 126.407 119.600 0.042 0.000 2.383 431 M HA 0.396 4.877 4.480 0.000 0.000 0.325 431 M C -0.932 175.408 176.300 0.066 0.000 1.092 431 M CA -0.819 54.514 55.300 0.055 0.000 0.961 431 M CB 1.745 34.373 32.600 0.048 0.000 1.672 431 M HN 0.251 nan 8.290 nan 0.000 0.438 432 V N 7.389 127.356 119.914 0.087 0.000 2.409 432 V HA 0.137 4.257 4.120 0.000 0.000 0.270 432 V C -1.866 174.324 176.094 0.161 0.000 1.019 432 V CA -1.003 61.370 62.300 0.121 0.000 1.066 432 V CB -0.770 31.128 31.823 0.125 0.000 1.021 432 V HN 0.690 nan 8.190 nan 0.000 0.476 433 P HA 0.014 nan 4.420 nan 0.000 0.262 433 P C 0.202 177.543 177.300 0.069 0.000 1.182 433 P CA 0.549 63.694 63.100 0.074 0.000 0.761 433 P CB 0.564 32.295 31.700 0.052 0.000 0.795 434 D N 1.156 121.536 120.400 -0.034 0.000 2.911 434 D HA -0.225 4.415 4.640 0.000 0.000 0.199 434 D C -0.219 175.856 176.300 -0.375 0.000 1.041 434 D CA 1.475 55.343 54.000 -0.220 0.000 1.013 434 D CB -1.662 38.932 40.800 -0.343 0.000 1.093 434 D HN 0.518 nan 8.370 nan 0.000 0.431 435 Y N -1.442 118.863 120.300 0.008 0.000 2.563 435 Y HA 0.390 4.940 4.550 0.000 0.000 0.250 435 Y C 1.875 177.782 175.900 0.012 0.000 1.126 435 Y CA 0.301 58.407 58.100 0.009 0.000 1.231 435 Y CB 1.110 39.576 38.460 0.011 0.000 1.288 435 Y HN 0.067 nan 8.280 nan 0.000 0.537 436 G N 0.930 109.809 108.800 0.132 0.000 2.200 436 G HA2 -0.305 3.655 3.960 0.000 0.000 0.267 436 G HA3 -0.305 3.655 3.960 0.000 0.000 0.267 436 G C -0.026 174.929 174.900 0.092 0.000 0.993 436 G CA 0.616 45.769 45.100 0.089 0.000 0.701 436 G HN 0.149 nan 8.290 nan 0.000 0.524 437 V N 1.622 121.599 119.914 0.105 0.000 2.385 437 V HA 0.410 4.530 4.120 0.000 0.000 0.269 437 V C 1.012 177.148 176.094 0.071 0.000 1.043 437 V CA -0.537 61.809 62.300 0.077 0.000 0.906 437 V CB 1.191 33.049 31.823 0.059 0.000 0.995 437 V HN 0.317 nan 8.190 nan 0.000 0.467 438 I N 6.244 126.860 120.570 0.076 0.000 2.496 438 I HA 0.208 4.378 4.170 0.000 0.000 0.285 438 I C 0.027 176.184 176.117 0.066 0.000 1.080 438 I CA 0.134 61.487 61.300 0.088 0.000 1.404 438 I CB 0.693 38.774 38.000 0.134 0.000 1.403 438 I HN 0.378 nan 8.210 nan 0.000 0.539 439 L N 6.193 127.453 121.223 0.061 0.000 2.307 439 L HA 0.305 4.645 4.340 0.000 0.000 0.282 439 L C 0.252 177.150 176.870 0.047 0.000 1.051 439 L CA -0.843 54.025 54.840 0.046 0.000 0.804 439 L CB 1.021 43.104 42.059 0.039 0.000 1.197 439 L HN 0.674 nan 8.230 nan 0.000 0.431 440 N N 0.992 119.713 118.700 0.035 0.000 2.340 440 N HA -0.035 4.705 4.740 0.000 0.000 0.236 440 N C -0.081 175.448 175.510 0.032 0.000 1.296 440 N CA -0.278 52.789 53.050 0.029 0.000 0.896 440 N CB 0.240 38.737 38.487 0.018 0.000 1.127 440 N HN 0.699 nan 8.380 nan 0.000 0.442 441 N N -1.667 117.050 118.700 0.027 0.000 2.416 441 N HA 0.125 4.865 4.740 0.000 0.000 0.267 441 N C 0.126 175.647 175.510 0.019 0.000 1.294 441 N CA -0.485 52.584 53.050 0.031 0.000 0.891 441 N CB 0.744 39.253 38.487 0.036 0.000 1.238 441 N HN 0.584 nan 8.380 nan 0.000 0.508 442 E N 0.944 121.146 120.200 0.003 0.000 2.130 442 E HA -0.104 4.246 4.350 0.000 0.000 0.196 442 E C 1.329 177.896 176.600 -0.056 0.000 0.998 442 E CA 1.195 57.575 56.400 -0.034 0.000 0.806 442 E CB -0.143 29.529 29.700 -0.046 0.000 0.738 442 E HN 0.539 nan 8.360 nan 0.000 0.459 443 L N 0.371 121.601 121.223 0.013 0.000 2.447 443 L HA -0.139 4.201 4.340 0.000 0.000 0.225 443 L C 2.103 179.063 176.870 0.151 0.000 1.148 443 L CA 1.513 56.419 54.840 0.110 0.000 0.808 443 L CB -1.108 41.091 42.059 0.233 0.000 0.928 443 L HN 0.301 nan 8.230 nan 0.000 0.448 444 T N -5.472 109.127 114.554 0.074 0.000 3.160 444 T HA -0.074 4.276 4.350 0.000 0.000 0.257 444 T C 1.171 175.903 174.700 0.052 0.000 1.147 444 T CA 0.425 62.574 62.100 0.081 0.000 1.064 444 T CB -0.184 68.716 68.868 0.054 0.000 0.949 444 T HN 0.138 nan 8.240 nan 0.000 0.526 445 D N 0.252 120.639 120.400 -0.022 0.000 2.347 445 D HA 0.211 4.851 4.640 0.000 0.000 0.215 445 D C 0.102 176.372 176.300 -0.051 0.000 0.976 445 D CA -0.055 53.906 54.000 -0.066 0.000 0.884 445 D CB -0.231 40.484 40.800 -0.141 0.000 0.915 445 D HN 0.358 nan 8.370 nan 0.000 0.526 446 F N 1.395 121.351 119.950 0.011 0.000 2.440 446 F HA 0.099 4.626 4.527 -0.000 0.000 0.323 446 F C 1.227 177.032 175.800 0.010 0.000 1.192 446 F CA -0.534 57.472 58.000 0.010 0.000 1.252 446 F CB 0.405 39.410 39.000 0.009 0.000 1.214 446 F HN -0.260 nan 8.300 nan 0.000 0.578 447 D N 0.822 121.388 120.400 0.277 0.000 2.424 447 D HA 0.205 4.845 4.640 0.000 0.000 0.244 447 D C 0.703 177.064 176.300 0.101 0.000 1.134 447 D CA 0.284 54.365 54.000 0.135 0.000 0.881 447 D CB 1.359 42.213 40.800 0.091 0.000 1.191 447 D HN 0.580 nan 8.370 nan 0.000 0.445 448 A N 3.385 126.248 122.820 0.071 0.000 1.929 448 A HA -0.016 4.304 4.320 0.000 0.000 0.216 448 A C 1.199 178.796 177.584 0.021 0.000 1.176 448 A CA 0.567 52.632 52.037 0.047 0.000 0.628 448 A CB -0.120 18.905 19.000 0.042 0.000 0.816 448 A HN 0.615 nan 8.150 nan 0.000 0.444 449 I N 2.515 123.097 120.570 0.021 0.000 2.312 449 I HA 0.204 4.374 4.170 0.000 0.000 0.291 449 I C -1.816 174.302 176.117 0.001 0.000 1.031 449 I CA -2.077 59.227 61.300 0.008 0.000 1.293 449 I CB 1.206 39.212 38.000 0.010 0.000 1.403 449 I HN 0.232 nan 8.210 nan 0.000 0.484 450 P HA 0.188 nan 4.420 nan 0.000 0.275 450 P C 0.653 177.944 177.300 -0.014 0.000 1.270 450 P CA 0.223 63.307 63.100 -0.026 0.000 0.791 450 P CB 0.972 32.644 31.700 -0.046 0.000 1.089 451 G N -2.071 106.719 108.800 -0.017 0.000 2.278 451 G HA2 -0.096 3.865 3.960 0.000 0.000 0.210 451 G HA3 -0.096 3.865 3.960 0.000 0.000 0.210 451 G C 0.437 175.337 174.900 0.001 0.000 1.000 451 G CA 0.062 45.157 45.100 -0.008 0.000 0.635 451 G HN 0.912 nan 8.290 nan 0.000 0.495 452 G N -0.609 108.196 108.800 0.009 0.000 2.557 452 G HA2 0.703 4.664 3.960 0.000 0.000 0.302 452 G HA3 0.703 4.664 3.960 0.000 0.000 0.302 452 G C 1.327 176.245 174.900 0.030 0.000 1.311 452 G CA 0.906 46.018 45.100 0.020 0.000 1.030 452 G HN 1.209 nan 8.290 nan 0.000 0.509 453 A N -0.265 122.577 122.820 0.036 0.000 1.948 453 A HA -0.131 4.189 4.320 0.000 0.000 0.220 453 A C 1.822 179.454 177.584 0.080 0.000 1.177 453 A CA 2.049 54.114 52.037 0.047 0.000 0.636 453 A CB -0.331 18.693 19.000 0.040 0.000 0.815 453 A HN 0.539 nan 8.150 nan 0.000 0.449 454 N N 0.384 119.143 118.700 0.098 0.000 2.380 454 N HA 0.105 4.845 4.740 0.000 0.000 0.255 454 N C -0.257 175.398 175.510 0.242 0.000 1.158 454 N CA 0.010 53.171 53.050 0.186 0.000 0.878 454 N CB -0.150 38.426 38.487 0.149 0.000 1.138 454 N HN 0.702 nan 8.380 nan 0.000 0.509 455 E N -1.158 119.098 120.200 0.094 0.000 2.390 455 E HA 0.162 4.512 4.350 0.000 0.000 0.261 455 E C -0.367 176.039 176.600 -0.324 0.000 1.076 455 E CA -0.770 55.605 56.400 -0.042 0.000 0.905 455 E CB 1.074 30.735 29.700 -0.065 0.000 0.984 455 E HN -0.188 nan 8.360 nan 0.000 0.427 456 V N 2.464 121.989 119.914 -0.649 0.000 2.655 456 V HA 0.035 4.155 4.120 0.000 0.000 0.300 456 V C 0.150 175.855 176.094 -0.648 0.000 1.044 456 V CA 0.221 61.737 62.300 -1.307 0.000 1.095 456 V CB 0.651 32.009 31.823 -0.776 0.000 0.952 456 V HN 0.648 nan 8.190 nan 0.000 0.485 457 Q N 3.878 123.335 119.800 -0.572 0.000 2.377 457 Q HA 0.429 4.769 4.340 0.000 0.000 0.279 457 Q C -2.737 173.184 176.000 -0.131 0.000 1.049 457 Q CA -1.992 53.674 55.803 -0.229 0.000 0.825 457 Q CB 2.183 30.851 28.738 -0.117 0.000 1.401 457 Q HN 0.409 nan 8.270 nan 0.000 0.404 458 P HA 0.010 nan 4.420 nan 0.000 0.265 458 P C 0.376 177.685 177.300 0.016 0.000 1.193 458 P CA 0.591 63.679 63.100 -0.021 0.000 0.765 458 P CB 0.353 32.042 31.700 -0.018 0.000 0.823 459 N N -0.124 118.604 118.700 0.047 0.000 2.863 459 N HA -0.225 4.515 4.740 0.000 0.000 0.245 459 N C 0.018 175.584 175.510 0.093 0.000 1.001 459 N CA 0.667 53.754 53.050 0.062 0.000 0.901 459 N CB -0.386 38.123 38.487 0.037 0.000 1.124 459 N HN 0.474 nan 8.380 nan 0.000 0.582 460 K N 1.047 121.535 120.400 0.146 0.000 2.087 460 K HA 0.334 4.654 4.320 0.000 0.000 0.255 460 K C -0.378 176.427 176.600 0.340 0.000 0.988 460 K CA -0.385 56.035 56.287 0.222 0.000 0.915 460 K CB 0.772 33.409 32.500 0.229 0.000 1.043 460 K HN 0.105 nan 8.250 nan 0.000 0.457 461 R N 2.643 123.261 120.500 0.198 0.000 2.407 461 R HA 0.335 4.675 4.340 0.000 0.000 0.303 461 R C -2.250 173.879 176.300 -0.285 0.000 0.981 461 R CA -1.961 54.136 56.100 -0.005 0.000 0.905 461 R CB 1.306 31.591 30.300 -0.025 0.000 1.099 461 R HN 0.528 nan 8.270 nan 0.000 0.459 462 P HA -0.006 nan 4.420 nan 0.000 0.276 462 P C -0.513 176.529 177.300 -0.431 0.000 1.230 462 P CA -0.544 61.866 63.100 -1.151 0.000 0.776 462 P CB 0.730 31.713 31.700 -1.195 0.000 0.888 463 L N 2.654 123.718 121.223 -0.266 0.000 2.578 463 L HA 0.066 4.406 4.340 0.000 0.000 0.279 463 L C 0.504 177.308 176.870 -0.111 0.000 1.227 463 L CA 1.084 55.856 54.840 -0.113 0.000 0.900 463 L CB -0.264 41.769 42.059 -0.042 0.000 1.144 463 L HN 0.420 nan 8.230 nan 0.000 0.496 464 S N 2.366 118.020 115.700 -0.076 0.000 2.704 464 S HA 0.607 5.077 4.470 0.000 0.000 0.305 464 S C 0.608 175.186 174.600 -0.036 0.000 1.107 464 S CA -0.212 57.952 58.200 -0.060 0.000 0.993 464 S CB 1.752 64.922 63.200 -0.050 0.000 1.110 464 S HN 0.746 nan 8.310 nan 0.000 0.534 465 S N 1.101 116.781 115.700 -0.032 0.000 2.666 465 S HA 0.318 4.788 4.470 0.000 0.000 0.239 465 S C 0.119 174.702 174.600 -0.029 0.000 1.031 465 S CA -0.349 57.836 58.200 -0.026 0.000 1.015 465 S CB -0.037 63.146 63.200 -0.028 0.000 0.981 465 S HN 0.676 nan 8.310 nan 0.000 0.547 466 M N 2.266 121.850 119.600 -0.026 0.000 2.284 466 M HA 0.036 4.516 4.480 0.000 0.000 0.351 466 M C -0.254 176.031 176.300 -0.026 0.000 1.443 466 M CA 0.821 56.109 55.300 -0.020 0.000 1.031 466 M CB 0.034 32.637 32.600 0.006 0.000 1.893 466 M HN -0.067 nan 8.290 nan 0.000 0.456 467 T N 3.823 118.345 114.554 -0.053 0.000 3.532 467 T HA 0.283 4.633 4.350 0.000 0.000 0.241 467 T C -2.474 172.173 174.700 -0.088 0.000 1.238 467 T CA -1.129 60.937 62.100 -0.057 0.000 1.405 467 T CB -0.194 68.639 68.868 -0.059 0.000 0.971 467 T HN 0.431 nan 8.240 nan 0.000 0.640 468 P HA 0.273 nan 4.420 nan 0.000 0.267 468 P C -0.437 176.866 177.300 0.005 0.000 1.205 468 P CA 0.237 63.335 63.100 -0.002 0.000 0.765 468 P CB 0.708 32.485 31.700 0.128 0.000 0.828 469 T N 3.612 118.165 114.554 -0.002 0.000 2.916 469 T HA 0.626 4.976 4.350 0.000 0.000 0.305 469 T C -0.162 174.561 174.700 0.038 0.000 1.119 469 T CA -0.380 61.735 62.100 0.024 0.000 1.008 469 T CB 1.121 69.989 68.868 -0.001 0.000 1.129 469 T HN 0.217 nan 8.240 nan 0.000 0.480 470 I N 2.372 122.982 120.570 0.066 0.000 2.533 470 I HA 0.460 4.630 4.170 0.000 0.000 0.290 470 I C -1.296 174.824 176.117 0.006 0.000 1.056 470 I CA -0.918 60.375 61.300 -0.011 0.000 1.057 470 I CB 1.965 39.951 38.000 -0.023 0.000 1.240 470 I HN 0.291 nan 8.210 nan 0.000 0.423 471 L N 5.896 127.053 121.223 -0.111 0.000 2.325 471 L HA 0.569 4.909 4.340 0.000 0.000 0.278 471 L C -0.982 175.760 176.870 -0.215 0.000 1.023 471 L CA 0.035 54.870 54.840 -0.010 0.000 0.811 471 L CB 1.284 43.358 42.059 0.025 0.000 1.249 471 L HN 0.293 nan 8.230 nan 0.000 0.431 472 F N 2.033 122.011 119.950 0.048 0.000 2.546 472 F HA 0.633 5.160 4.527 0.000 0.000 0.320 472 F C -0.167 175.654 175.800 0.034 0.000 1.076 472 F CA -0.860 57.167 58.000 0.045 0.000 0.928 472 F CB 1.935 40.951 39.000 0.027 0.000 1.189 472 F HN 0.171 nan 8.300 nan 0.000 0.465 473 K N 1.932 122.448 120.400 0.193 0.000 2.545 473 K HA 0.342 4.662 4.320 0.000 0.000 0.252 473 K C -1.085 175.573 176.600 0.096 0.000 0.948 473 K CA -0.477 55.881 56.287 0.117 0.000 0.827 473 K CB 0.654 33.202 32.500 0.080 0.000 1.128 473 K HN 0.547 nan 8.250 nan 0.000 0.429 474 D N 4.383 124.827 120.400 0.074 0.000 2.699 474 D HA -0.188 4.452 4.640 0.000 0.000 0.239 474 D C -0.725 175.602 176.300 0.045 0.000 1.136 474 D CA 1.536 55.560 54.000 0.040 0.000 0.668 474 D CB -0.721 40.088 40.800 0.015 0.000 1.060 474 D HN 0.890 nan 8.370 nan 0.000 0.429 475 D N -1.935 118.522 120.400 0.094 0.000 3.059 475 D HA -0.220 4.420 4.640 0.000 0.000 0.213 475 D C 0.204 176.649 176.300 0.242 0.000 1.144 475 D CA 1.373 55.436 54.000 0.104 0.000 0.975 475 D CB -0.793 40.010 40.800 0.004 0.000 1.125 475 D HN 0.516 nan 8.370 nan 0.000 0.412 476 K N 0.767 121.289 120.400 0.203 0.000 2.164 476 K HA 0.413 4.733 4.320 0.000 0.000 0.258 476 K C -2.458 174.215 176.600 0.122 0.000 0.951 476 K CA -1.656 54.675 56.287 0.072 0.000 0.844 476 K CB 2.132 34.358 32.500 -0.458 0.000 1.099 476 K HN -0.134 nan 8.250 nan 0.000 0.435 477 P HA -0.034 nan 4.420 nan 0.000 0.271 477 P C 0.243 177.492 177.300 -0.085 0.000 1.220 477 P CA -0.086 62.682 63.100 -0.553 0.000 0.768 477 P CB 0.950 32.397 31.700 -0.423 0.000 0.848 478 V N 0.729 120.544 119.914 -0.164 0.000 3.485 478 V HA 0.420 4.540 4.120 0.000 0.000 0.280 478 V C 0.148 176.211 176.094 -0.052 0.000 1.495 478 V CA 0.053 62.330 62.300 -0.038 0.000 1.018 478 V CB 0.134 31.976 31.823 0.031 0.000 0.818 478 V HN 0.347 nan 8.190 nan 0.000 0.436 479 L N 0.278 121.447 121.223 -0.090 0.000 2.545 479 L HA 0.844 5.184 4.340 0.000 0.000 0.258 479 L C -0.955 175.881 176.870 -0.058 0.000 0.942 479 L CA 0.283 55.099 54.840 -0.040 0.000 0.855 479 L CB 2.353 44.427 42.059 0.025 0.000 1.374 479 L HN 0.140 nan 8.230 nan 0.000 0.411 480 T N 3.017 117.560 114.554 -0.019 0.000 2.887 480 T HA 0.892 5.242 4.350 0.000 0.000 0.288 480 T C -1.224 173.492 174.700 0.027 0.000 1.021 480 T CA -0.540 61.568 62.100 0.013 0.000 1.000 480 T CB 1.893 70.792 68.868 0.051 0.000 1.034 480 T HN 0.463 nan 8.240 nan 0.000 0.467 481 V N 0.380 120.303 119.914 0.015 0.000 3.012 481 V HA 0.993 5.113 4.120 0.000 0.000 0.307 481 V C 0.076 176.017 176.094 -0.255 0.000 1.166 481 V CA -0.777 61.490 62.300 -0.054 0.000 0.974 481 V CB 2.065 33.852 31.823 -0.061 0.000 1.040 481 V HN 1.240 nan 8.190 nan 0.000 0.428 482 G N 0.730 109.207 108.800 -0.539 0.000 2.523 482 G HA2 0.761 4.721 3.960 0.000 0.000 0.291 482 G HA3 0.761 4.721 3.960 0.000 0.000 0.291 482 G C -1.258 173.238 174.900 -0.674 0.000 1.450 482 G CA 0.140 44.508 45.100 -1.219 0.000 0.790 482 G HN 1.332 nan 8.290 nan 0.000 0.496 483 S N -0.268 115.197 115.700 -0.391 0.000 2.611 483 S HA 0.821 5.291 4.470 0.000 0.000 0.270 483 S C -3.171 171.404 174.600 -0.041 0.000 1.131 483 S CA -0.528 57.613 58.200 -0.098 0.000 0.826 483 S CB 2.191 65.340 63.200 -0.084 0.000 1.095 483 S HN 0.606 nan 8.310 nan 0.000 0.461 484 P HA 0.684 nan 4.420 nan 0.000 0.289 484 P C 0.254 177.522 177.300 -0.054 0.000 1.300 484 P CA 0.264 63.351 63.100 -0.021 0.000 0.828 484 P CB 1.271 32.965 31.700 -0.010 0.000 1.235 485 G N -2.404 106.355 108.800 -0.069 0.000 2.276 485 G HA2 0.240 4.200 3.960 0.000 0.000 0.177 485 G HA3 0.240 4.200 3.960 0.000 0.000 0.177 485 G C 0.528 175.345 174.900 -0.138 0.000 1.017 485 G CA 0.468 45.504 45.100 -0.107 0.000 0.750 485 G HN 0.887 nan 8.290 nan 0.000 0.506 486 G N 0.293 109.033 108.800 -0.100 0.000 2.566 486 G HA2 0.123 4.083 3.960 0.000 0.000 0.280 486 G HA3 0.123 4.083 3.960 0.000 0.000 0.280 486 G C 1.535 176.370 174.900 -0.109 0.000 1.225 486 G CA 2.145 47.188 45.100 -0.095 0.000 0.966 486 G HN 1.853 nan 8.290 nan 0.000 0.560 487 A N -0.956 121.800 122.820 -0.106 0.000 2.125 487 A HA 0.165 4.485 4.320 0.000 0.000 0.219 487 A C 2.611 180.119 177.584 -0.128 0.000 1.156 487 A CA 3.322 55.327 52.037 -0.052 0.000 0.671 487 A CB -1.013 18.023 19.000 0.061 0.000 0.794 487 A HN 2.283 nan 8.150 nan 0.000 0.459 488 T N -2.176 112.138 114.554 -0.399 0.000 3.072 488 T HA 0.031 4.381 4.350 0.000 0.000 0.266 488 T C 1.658 176.259 174.700 -0.166 0.000 1.127 488 T CA 0.941 62.751 62.100 -0.484 0.000 1.107 488 T CB -0.674 67.786 68.868 -0.680 0.000 0.910 488 T HN 0.395 nan 8.240 nan 0.000 0.513 489 I N 1.277 121.775 120.570 -0.121 0.000 2.151 489 I HA -0.187 3.983 4.170 0.000 0.000 0.243 489 I C 2.455 178.545 176.117 -0.046 0.000 1.080 489 I CA 1.713 62.966 61.300 -0.078 0.000 1.339 489 I CB -0.460 37.497 38.000 -0.071 0.000 1.039 489 I HN 0.286 nan 8.210 nan 0.000 0.409 490 I N 0.063 120.622 120.570 -0.018 0.000 2.194 490 I HA -0.300 3.870 4.170 0.000 0.000 0.246 490 I C 2.586 178.715 176.117 0.021 0.000 1.093 490 I CA 1.416 62.718 61.300 0.004 0.000 1.355 490 I CB -0.610 37.406 38.000 0.026 0.000 1.046 490 I HN 0.163 nan 8.210 nan 0.000 0.413 491 S N 0.364 116.100 115.700 0.061 0.000 2.383 491 S HA -0.119 4.351 4.470 0.000 0.000 0.227 491 S C 2.234 176.862 174.600 0.047 0.000 1.026 491 S CA 1.486 59.739 58.200 0.087 0.000 0.981 491 S CB -0.138 63.192 63.200 0.216 0.000 0.818 491 S HN 0.388 nan 8.310 nan 0.000 0.472 492 S N 1.126 116.838 115.700 0.020 0.000 2.383 492 S HA -0.036 4.434 4.470 0.000 0.000 0.227 492 S C 1.976 176.571 174.600 -0.007 0.000 1.026 492 S CA 0.874 59.081 58.200 0.012 0.000 0.981 492 S CB -0.293 62.900 63.200 -0.011 0.000 0.818 492 S HN 0.310 nan 8.310 nan 0.000 0.472 493 V N 1.789 121.684 119.914 -0.031 0.000 2.453 493 V HA -0.081 4.039 4.120 0.000 0.000 0.247 493 V C 2.192 178.266 176.094 -0.034 0.000 1.048 493 V CA 1.346 63.619 62.300 -0.046 0.000 1.049 493 V CB -0.578 31.204 31.823 -0.068 0.000 0.672 493 V HN 0.393 nan 8.190 nan 0.000 0.457 494 L N -0.038 121.167 121.223 -0.030 0.000 2.017 494 L HA -0.228 4.112 4.340 0.000 0.000 0.208 494 L C 2.456 179.267 176.870 -0.098 0.000 1.073 494 L CA 2.026 56.841 54.840 -0.043 0.000 0.745 494 L CB -0.553 41.491 42.059 -0.025 0.000 0.894 494 L HN 0.307 nan 8.230 nan 0.000 0.432 495 Q N -1.023 118.711 119.800 -0.110 0.000 2.050 495 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 495 Q C 2.027 177.843 176.000 -0.306 0.000 0.980 495 Q CA 2.316 57.948 55.803 -0.284 0.000 0.840 495 Q CB -0.301 28.391 28.738 -0.076 0.000 0.898 495 Q HN 0.584 nan 8.270 nan 0.000 0.424 496 T N 1.198 115.737 114.554 -0.025 0.000 2.720 496 T HA -0.156 4.194 4.350 0.000 0.000 0.268 496 T C 1.837 176.579 174.700 0.069 0.000 1.037 496 T CA 1.127 63.275 62.100 0.081 0.000 1.144 496 T CB -0.208 68.687 68.868 0.044 0.000 0.864 496 T HN 0.197 nan 8.240 nan 0.000 0.444 497 I N 0.490 121.068 120.570 0.013 0.000 2.163 497 I HA -0.131 4.039 4.170 0.000 0.000 0.240 497 I C 2.316 178.453 176.117 0.033 0.000 1.081 497 I CA 1.146 62.473 61.300 0.046 0.000 1.353 497 I CB -0.382 37.628 38.000 0.016 0.000 1.054 497 I HN 0.181 nan 8.210 nan 0.000 0.407 498 L N -0.490 120.686 121.223 -0.079 0.000 1.990 498 L HA -0.287 4.053 4.340 0.000 0.000 0.213 498 L C 2.670 179.585 176.870 0.075 0.000 1.072 498 L CA 1.727 56.516 54.840 -0.084 0.000 0.755 498 L CB -0.858 41.053 42.059 -0.247 0.000 0.889 498 L HN 0.215 nan 8.230 nan 0.000 0.432 499 Y N -1.514 118.911 120.300 0.208 0.000 2.242 499 Y HA -0.241 4.309 4.550 0.000 0.000 0.291 499 Y C 2.721 178.755 175.900 0.225 0.000 1.137 499 Y CA 1.496 59.723 58.100 0.212 0.000 1.181 499 Y CB -0.897 37.613 38.460 0.083 0.000 0.989 499 Y HN 0.242 nan 8.280 nan 0.000 0.527 500 H N -0.523 118.675 119.070 0.213 0.000 2.403 500 H HA 0.009 4.565 4.556 0.000 0.000 0.298 500 H C 1.858 177.250 175.328 0.106 0.000 1.059 500 H CA 1.484 57.614 56.048 0.136 0.000 1.363 500 H CB 0.011 29.826 29.762 0.089 0.000 1.410 500 H HN 0.088 nan 8.280 nan 0.000 0.528 501 I N -0.161 120.450 120.570 0.068 0.000 2.499 501 I HA -0.045 4.126 4.170 0.000 0.000 0.243 501 I C 1.990 178.096 176.117 -0.017 0.000 1.085 501 I CA 0.780 62.063 61.300 -0.030 0.000 1.422 501 I CB -0.837 37.167 38.000 0.007 0.000 1.165 501 I HN 0.293 nan 8.210 nan 0.000 0.440 502 E N 0.191 120.396 120.200 0.008 0.000 2.072 502 E HA -0.186 4.164 4.350 0.000 0.000 0.190 502 E C 1.947 178.480 176.600 -0.111 0.000 0.982 502 E CA 1.250 57.604 56.400 -0.077 0.000 0.803 502 E CB -0.047 29.571 29.700 -0.137 0.000 0.755 502 E HN 0.439 nan 8.360 nan 0.000 0.453 503 Y N -0.284 120.054 120.300 0.064 0.000 2.546 503 Y HA 0.121 4.671 4.550 -0.000 0.000 0.287 503 Y C 1.576 177.502 175.900 0.044 0.000 1.158 503 Y CA 0.613 58.760 58.100 0.079 0.000 1.307 503 Y CB 0.652 39.208 38.460 0.160 0.000 1.036 503 Y HN 0.121 nan 8.280 nan 0.000 0.532 504 G N 0.673 109.551 108.800 0.130 0.000 2.179 504 G HA2 -0.344 3.616 3.960 0.000 0.000 0.257 504 G HA3 -0.344 3.616 3.960 0.000 0.000 0.257 504 G C 0.213 175.151 174.900 0.064 0.000 1.010 504 G CA 0.176 45.294 45.100 0.030 0.000 0.736 504 G HN 0.264 nan 8.290 nan 0.000 0.513 505 M N 0.450 120.142 119.600 0.153 0.000 2.243 505 M HA 0.278 4.758 4.480 0.000 0.000 0.341 505 M C 0.939 177.375 176.300 0.227 0.000 1.130 505 M CA -0.231 55.164 55.300 0.157 0.000 1.162 505 M CB 0.523 33.213 32.600 0.150 0.000 1.497 505 M HN 0.237 nan 8.290 nan 0.000 0.456 506 E N 1.933 122.229 120.200 0.160 0.000 2.413 506 E HA -0.075 4.276 4.350 0.000 0.000 0.263 506 E C 0.402 177.111 176.600 0.181 0.000 1.015 506 E CA -0.177 56.325 56.400 0.170 0.000 0.916 506 E CB 0.759 30.509 29.700 0.084 0.000 0.947 506 E HN 0.681 nan 8.360 nan 0.000 0.440 507 L N 5.469 126.763 121.223 0.119 0.000 1.997 507 L HA -0.263 4.077 4.340 0.000 0.000 0.216 507 L C 2.277 179.120 176.870 -0.045 0.000 1.074 507 L CA 2.540 57.305 54.840 -0.125 0.000 0.763 507 L CB -0.811 41.103 42.059 -0.242 0.000 0.890 507 L HN 0.616 nan 8.230 nan 0.000 0.434 508 K N -0.284 120.109 120.400 -0.011 0.000 2.026 508 K HA -0.083 4.237 4.320 0.000 0.000 0.208 508 K C 1.985 178.586 176.600 0.001 0.000 1.048 508 K CA 1.797 58.080 56.287 -0.006 0.000 0.929 508 K CB -0.766 31.733 32.500 -0.002 0.000 0.713 508 K HN 0.402 nan 8.250 nan 0.000 0.439 509 A N 0.434 123.260 122.820 0.010 0.000 1.933 509 A HA -0.043 4.277 4.320 0.000 0.000 0.218 509 A C 2.357 179.936 177.584 -0.008 0.000 1.175 509 A CA 2.058 54.091 52.037 -0.007 0.000 0.628 509 A CB -1.000 17.999 19.000 -0.002 0.000 0.814 509 A HN 0.447 nan 8.150 nan 0.000 0.444 510 A N -0.650 122.204 122.820 0.057 0.000 1.898 510 A HA 0.021 4.341 4.320 0.000 0.000 0.216 510 A C 2.202 179.858 177.584 0.120 0.000 1.181 510 A CA 1.666 53.782 52.037 0.133 0.000 0.620 510 A CB -0.883 18.260 19.000 0.238 0.000 0.819 510 A HN 0.376 nan 8.150 nan 0.000 0.442 511 V N 0.421 120.369 119.914 0.058 0.000 2.407 511 V HA -0.177 3.943 4.120 0.000 0.000 0.248 511 V C 2.260 178.374 176.094 0.034 0.000 1.055 511 V CA 2.052 64.381 62.300 0.047 0.000 1.049 511 V CB -0.594 31.237 31.823 0.013 0.000 0.662 511 V HN 0.518 nan 8.190 nan 0.000 0.455 512 E N -0.293 119.908 120.200 0.002 0.000 2.435 512 E HA -0.002 4.348 4.350 0.000 0.000 0.195 512 E C 0.949 177.517 176.600 -0.053 0.000 1.029 512 E CA -0.085 56.303 56.400 -0.018 0.000 0.865 512 E CB -0.101 29.583 29.700 -0.026 0.000 0.833 512 E HN 0.590 nan 8.360 nan 0.000 0.510 513 E N 2.412 122.547 120.200 -0.108 0.000 2.480 513 E HA 0.006 4.356 4.350 0.000 0.000 0.258 513 E C -2.467 174.055 176.600 -0.130 0.000 0.984 513 E CA -2.005 54.238 56.400 -0.262 0.000 0.930 513 E CB 0.455 29.730 29.700 -0.708 0.000 0.936 513 E HN -0.169 nan 8.360 nan 0.000 0.466 514 P HA -0.013 nan 4.420 nan 0.000 0.261 514 P C -0.810 176.528 177.300 0.065 0.000 1.183 514 P CA 0.545 63.640 63.100 -0.008 0.000 0.761 514 P CB 0.464 32.155 31.700 -0.015 0.000 0.785 515 R N 2.958 123.530 120.500 0.119 0.000 2.607 515 R HA 0.750 5.090 4.340 0.000 0.000 0.261 515 R C 0.471 176.890 176.300 0.199 0.000 1.051 515 R CA -0.986 55.222 56.100 0.180 0.000 1.110 515 R CB 0.913 31.311 30.300 0.163 0.000 1.158 515 R HN 0.484 nan 8.270 nan 0.000 0.543 516 I N -2.274 118.436 120.570 0.234 0.000 3.108 516 I HA 0.641 4.812 4.170 0.000 0.000 0.312 516 I C -1.421 174.898 176.117 0.336 0.000 1.095 516 I CA -1.205 60.288 61.300 0.322 0.000 1.000 516 I CB 2.289 40.502 38.000 0.355 0.000 1.229 516 I HN 0.621 nan 8.210 nan 0.000 0.454 517 Y N 1.286 121.703 120.300 0.195 0.000 2.482 517 Y HA 0.647 5.197 4.550 0.001 0.000 0.334 517 Y C -1.380 174.507 175.900 -0.021 0.000 1.091 517 Y CA -0.376 57.768 58.100 0.073 0.000 1.027 517 Y CB 2.104 40.590 38.460 0.044 0.000 1.306 517 Y HN 0.897 nan 8.280 nan 0.000 0.446 518 T N 5.687 119.644 114.554 -0.997 0.000 3.705 518 T HA 0.216 4.566 4.350 0.000 0.000 0.342 518 T C -0.623 173.479 174.700 -0.996 0.000 1.043 518 T CA -0.326 61.095 62.100 -1.132 0.000 1.071 518 T CB 0.207 68.324 68.868 -1.253 0.000 1.124 518 T HN 0.863 nan 8.240 nan 0.000 0.467 519 N N 2.661 120.804 118.700 -0.929 0.000 2.299 519 N HA 0.156 4.896 4.740 0.000 0.000 0.187 519 N C 0.450 175.781 175.510 -0.298 0.000 1.099 519 N CA 0.095 52.864 53.050 -0.468 0.000 0.867 519 N CB 0.488 38.839 38.487 -0.227 0.000 0.974 519 N HN 0.698 nan 8.380 nan 0.000 0.477 520 S N -1.446 114.039 115.700 -0.359 0.000 2.661 520 S HA 0.350 4.820 4.470 0.000 0.000 0.268 520 S C 0.349 174.804 174.600 -0.241 0.000 1.162 520 S CA -0.714 57.355 58.200 -0.217 0.000 0.817 520 S CB 0.731 63.860 63.200 -0.118 0.000 1.141 520 S HN -0.186 nan 8.310 nan 0.000 0.477 521 M N 1.841 121.401 119.600 -0.066 0.000 2.549 521 M HA 0.070 4.551 4.480 0.000 0.000 0.260 521 M C 1.551 177.965 176.300 0.190 0.000 1.076 521 M CA 1.278 56.634 55.300 0.094 0.000 1.090 521 M CB -1.456 31.188 32.600 0.072 0.000 1.418 521 M HN 0.888 nan 8.290 nan 0.000 0.486 522 S N -2.961 112.779 115.700 0.067 0.000 2.629 522 S HA 0.219 4.689 4.470 0.000 0.000 0.236 522 S C 0.618 175.265 174.600 0.078 0.000 1.010 522 S CA -0.503 57.754 58.200 0.095 0.000 0.981 522 S CB 0.314 63.544 63.200 0.049 0.000 0.919 522 S HN 0.193 nan 8.310 nan 0.000 0.514 523 S N 0.871 116.551 115.700 -0.034 0.000 2.745 523 S HA 0.675 5.146 4.470 0.000 0.000 0.283 523 S C -1.797 172.638 174.600 -0.274 0.000 1.170 523 S CA -0.429 57.731 58.200 -0.067 0.000 1.119 523 S CB 0.267 63.416 63.200 -0.085 0.000 1.035 523 S HN 0.383 nan 8.310 nan 0.000 0.483 524 Y N 2.509 122.748 120.300 -0.101 0.000 2.477 524 Y HA 0.667 5.217 4.550 -0.000 0.000 0.347 524 Y C 0.399 176.354 175.900 0.092 0.000 0.981 524 Y CA -0.867 57.133 58.100 -0.167 0.000 1.033 524 Y CB 1.879 40.057 38.460 -0.470 0.000 1.245 524 Y HN 0.484 nan 8.280 nan 0.000 0.455 525 R N 2.102 122.836 120.500 0.390 0.000 2.698 525 R HA 0.584 4.924 4.340 0.000 0.000 0.275 525 R C -1.913 174.713 176.300 0.544 0.000 1.001 525 R CA -1.188 55.146 56.100 0.390 0.000 0.896 525 R CB 2.693 33.178 30.300 0.309 0.000 1.218 525 R HN 0.722 nan 8.270 nan 0.000 0.462 526 Y N -1.632 118.855 120.300 0.311 0.000 2.571 526 Y HA 0.510 5.060 4.550 0.000 0.000 0.341 526 Y C -0.928 175.039 175.900 0.112 0.000 1.076 526 Y CA -1.224 57.004 58.100 0.212 0.000 1.029 526 Y CB 1.407 39.937 38.460 0.118 0.000 1.308 526 Y HN 0.402 nan 8.280 nan 0.000 0.461 527 E N 1.009 121.307 120.200 0.164 0.000 2.280 527 E HA 0.130 4.480 4.350 0.000 0.000 0.264 527 E C -1.311 175.362 176.600 0.123 0.000 1.064 527 E CA -1.089 55.344 56.400 0.055 0.000 0.900 527 E CB 1.120 30.853 29.700 0.055 0.000 1.123 527 E HN 0.715 nan 8.360 nan 0.000 0.418 528 D N -0.404 120.025 120.400 0.049 0.000 2.487 528 D HA 0.116 4.757 4.640 0.000 0.000 0.243 528 D C 0.738 177.070 176.300 0.055 0.000 1.154 528 D CA 1.841 55.884 54.000 0.070 0.000 0.876 528 D CB 0.329 41.144 40.800 0.025 0.000 1.161 528 D HN 0.597 nan 8.370 nan 0.000 0.478 529 G N 2.099 110.930 108.800 0.051 0.000 2.428 529 G HA2 -0.202 3.758 3.960 0.000 0.000 0.199 529 G HA3 -0.202 3.758 3.960 0.000 0.000 0.199 529 G C 0.166 175.054 174.900 -0.019 0.000 1.005 529 G CA -0.063 45.038 45.100 0.002 0.000 0.671 529 G HN 0.618 nan 8.290 nan 0.000 0.485 530 V N 3.885 123.803 119.914 0.006 0.000 2.425 530 V HA 0.312 4.432 4.120 0.000 0.000 0.276 530 V C -1.334 174.686 176.094 -0.124 0.000 1.017 530 V CA -0.655 61.596 62.300 -0.082 0.000 1.062 530 V CB 0.687 32.434 31.823 -0.127 0.000 0.997 530 V HN 0.221 nan 8.190 nan 0.000 0.476 531 P HA -0.015 nan 4.420 nan 0.000 0.263 531 P C 0.589 177.802 177.300 -0.146 0.000 1.168 531 P CA 0.288 63.324 63.100 -0.107 0.000 0.759 531 P CB 0.492 32.135 31.700 -0.095 0.000 0.782 532 K N 2.084 122.419 120.400 -0.108 0.000 2.148 532 K HA -0.136 4.184 4.320 0.000 0.000 0.204 532 K C 1.493 178.024 176.600 -0.114 0.000 1.050 532 K CA 1.527 57.743 56.287 -0.119 0.000 0.942 532 K CB -0.180 32.281 32.500 -0.064 0.000 0.724 532 K HN 0.617 nan 8.250 nan 0.000 0.446 533 D N 0.471 120.819 120.400 -0.087 0.000 2.144 533 D HA -0.138 4.502 4.640 0.000 0.000 0.200 533 D C 1.818 178.066 176.300 -0.087 0.000 0.978 533 D CA 0.935 54.893 54.000 -0.070 0.000 0.833 533 D CB -0.418 40.352 40.800 -0.050 0.000 0.961 533 D HN -0.011 nan 8.370 nan 0.000 0.470 534 V N 1.102 120.946 119.914 -0.118 0.000 2.427 534 V HA -0.182 3.938 4.120 0.000 0.000 0.248 534 V C 2.786 178.767 176.094 -0.188 0.000 1.051 534 V CA 0.984 63.203 62.300 -0.135 0.000 1.048 534 V CB -0.474 31.254 31.823 -0.157 0.000 0.666 534 V HN 0.165 nan 8.190 nan 0.000 0.456 535 L N -0.160 120.898 121.223 -0.275 0.000 2.093 535 L HA -0.147 4.194 4.340 0.000 0.000 0.208 535 L C 2.679 179.458 176.870 -0.150 0.000 1.085 535 L CA 1.802 56.431 54.840 -0.352 0.000 0.755 535 L CB -0.593 41.175 42.059 -0.485 0.000 0.904 535 L HN 0.404 nan 8.230 nan 0.000 0.435 536 S N -0.001 115.633 115.700 -0.109 0.000 2.383 536 S HA -0.206 4.264 4.470 0.000 0.000 0.227 536 S C 2.046 176.633 174.600 -0.022 0.000 1.026 536 S CA 1.472 59.642 58.200 -0.051 0.000 0.981 536 S CB 0.004 63.176 63.200 -0.045 0.000 0.818 536 S HN 0.237 nan 8.310 nan 0.000 0.472 537 K N 1.212 121.596 120.400 -0.026 0.000 2.057 537 K HA 0.125 4.445 4.320 0.000 0.000 0.206 537 K C 1.946 178.577 176.600 0.051 0.000 1.050 537 K CA 1.441 57.730 56.287 0.004 0.000 0.935 537 K CB -0.622 31.876 32.500 -0.004 0.000 0.715 537 K HN 0.467 nan 8.250 nan 0.000 0.439 538 L N 0.510 121.779 121.223 0.076 0.000 2.072 538 L HA -0.128 4.213 4.340 0.000 0.000 0.205 538 L C 1.920 178.948 176.870 0.263 0.000 1.079 538 L CA 1.096 56.092 54.840 0.260 0.000 0.752 538 L CB -0.608 41.591 42.059 0.233 0.000 0.906 538 L HN 0.204 nan 8.230 nan 0.000 0.436 539 N N 0.634 119.425 118.700 0.151 0.000 2.188 539 N HA -0.122 4.618 4.740 0.000 0.000 0.184 539 N C 1.900 177.424 175.510 0.024 0.000 1.018 539 N CA 1.424 54.519 53.050 0.076 0.000 0.858 539 N CB -0.686 37.823 38.487 0.036 0.000 0.989 539 N HN 0.326 nan 8.380 nan 0.000 0.426 540 G N 0.711 109.525 108.800 0.023 0.000 2.475 540 G HA2 -0.240 3.720 3.960 0.000 0.000 0.220 540 G HA3 -0.240 3.720 3.960 0.000 0.000 0.220 540 G C 1.349 176.244 174.900 -0.010 0.000 1.125 540 G CA 0.648 45.750 45.100 0.004 0.000 0.755 540 G HN 0.301 nan 8.290 nan 0.000 0.565 541 M N -0.111 119.484 119.600 -0.009 0.000 2.556 541 M HA 0.259 4.739 4.480 0.000 0.000 0.245 541 M C 1.810 178.027 176.300 -0.138 0.000 1.128 541 M CA 0.828 56.094 55.300 -0.057 0.000 1.069 541 M CB 0.660 33.236 32.600 -0.040 0.000 1.469 541 M HN 0.383 nan 8.290 nan 0.000 0.494 542 G N -0.993 107.725 108.800 -0.137 0.000 2.260 542 G HA2 -0.133 3.827 3.960 0.000 0.000 0.179 542 G HA3 -0.133 3.827 3.960 0.000 0.000 0.179 542 G C -0.008 174.773 174.900 -0.198 0.000 1.002 542 G CA -0.675 44.328 45.100 -0.160 0.000 0.677 542 G HN 0.404 nan 8.290 nan 0.000 0.486 543 H N 0.621 119.642 119.070 -0.082 0.000 2.671 543 H HA 0.430 4.987 4.556 0.001 0.000 0.372 543 H C 0.417 175.411 175.328 -0.557 0.000 1.227 543 H CA 0.305 56.168 56.048 -0.308 0.000 1.426 543 H CB 0.785 30.448 29.762 -0.164 0.000 1.480 543 H HN 0.194 nan 8.280 nan 0.000 0.611 544 K N 2.300 121.980 120.400 -1.201 0.000 3.205 544 K HA 0.184 4.504 4.320 0.000 0.000 0.202 544 K C -0.703 175.441 176.600 -0.761 0.000 1.160 544 K CA -0.231 55.601 56.287 -0.758 0.000 0.995 544 K CB 0.216 32.498 32.500 -0.363 0.000 1.041 544 K HN 0.201 nan 8.250 nan 0.000 0.507 545 F N 1.109 120.770 119.950 -0.482 0.000 2.518 545 F HA 0.142 4.669 4.527 0.000 0.000 0.359 545 F C 1.676 177.511 175.800 0.057 0.000 1.118 545 F CA 0.209 58.154 58.000 -0.090 0.000 1.287 545 F CB 0.512 39.425 39.000 -0.145 0.000 1.132 545 F HN 0.233 nan 8.300 nan 0.000 0.587 546 G N 0.413 109.463 108.800 0.415 0.000 2.563 546 G HA2 0.312 4.272 3.960 0.000 0.000 0.283 546 G HA3 0.312 4.272 3.960 0.000 0.000 0.283 546 G C 0.788 175.886 174.900 0.330 0.000 1.309 546 G CA -0.018 45.260 45.100 0.295 0.000 1.022 546 G HN 0.700 nan 8.290 nan 0.000 0.501 547 T N -2.606 112.069 114.554 0.201 0.000 3.035 547 T HA 0.133 4.483 4.350 0.000 0.000 0.268 547 T C 1.050 175.869 174.700 0.198 0.000 1.109 547 T CA 0.937 63.138 62.100 0.169 0.000 1.119 547 T CB -0.306 68.620 68.868 0.097 0.000 0.900 547 T HN 0.884 nan 8.240 nan 0.000 0.503 548 S N 0.981 116.782 115.700 0.169 0.000 2.569 548 S HA 0.687 5.157 4.470 0.000 0.000 0.280 548 S C -3.308 171.128 174.600 -0.273 0.000 1.111 548 S CA -1.699 56.533 58.200 0.054 0.000 0.887 548 S CB 2.308 65.516 63.200 0.014 0.000 1.095 548 S HN 0.094 nan 8.310 nan 0.000 0.476 549 P HA 0.500 nan 4.420 nan 0.000 0.276 549 P C -0.684 176.416 177.300 -0.333 0.000 1.244 549 P CA -0.477 62.214 63.100 -0.681 0.000 0.801 549 P CB 1.084 32.617 31.700 -0.278 0.000 1.006 550 V N -2.339 117.406 119.914 -0.282 0.000 2.925 550 V HA 0.493 4.613 4.120 0.000 0.000 0.311 550 V C -0.547 175.498 176.094 -0.082 0.000 1.104 550 V CA -1.046 61.176 62.300 -0.130 0.000 0.954 550 V CB 1.865 33.635 31.823 -0.088 0.000 1.022 550 V HN 0.245 nan 8.190 nan 0.000 0.427 551 D N 2.084 122.454 120.400 -0.050 0.000 2.372 551 D HA 0.582 5.222 4.640 0.000 0.000 0.243 551 D C -0.429 175.856 176.300 -0.025 0.000 1.121 551 D CA 0.469 54.452 54.000 -0.028 0.000 0.898 551 D CB 1.368 42.154 40.800 -0.023 0.000 1.202 551 D HN 0.645 nan 8.370 nan 0.000 0.428 552 I N 1.407 121.972 120.570 -0.009 0.000 2.439 552 I HA 0.445 4.615 4.170 0.000 0.000 0.285 552 I C 0.792 176.899 176.117 -0.017 0.000 1.021 552 I CA -0.413 60.877 61.300 -0.016 0.000 1.091 552 I CB 1.416 39.430 38.000 0.022 0.000 1.242 552 I HN 0.518 nan 8.210 nan 0.000 0.439 553 G N 5.211 113.986 108.800 -0.042 0.000 2.741 553 G HA2 -0.257 3.703 3.960 0.000 0.000 0.222 553 G HA3 -0.257 3.703 3.960 0.000 0.000 0.222 553 G C -0.606 174.285 174.900 -0.016 0.000 1.364 553 G CA -0.223 44.856 45.100 -0.035 0.000 0.866 553 G HN 0.891 nan 8.290 nan 0.000 0.555 554 N N -1.439 117.258 118.700 -0.006 0.000 3.153 554 N HA 0.379 5.119 4.740 0.000 0.000 0.208 554 N C -0.836 174.690 175.510 0.028 0.000 1.462 554 N CA -0.027 53.029 53.050 0.010 0.000 0.754 554 N CB 1.102 39.595 38.487 0.009 0.000 1.558 554 N HN 0.812 nan 8.380 nan 0.000 0.605 555 V N 2.413 122.341 119.914 0.024 0.000 2.408 555 V HA 0.364 4.484 4.120 0.000 0.000 0.267 555 V C 0.195 176.327 176.094 0.062 0.000 1.047 555 V CA -0.218 62.100 62.300 0.031 0.000 0.937 555 V CB 0.951 32.779 31.823 0.009 0.000 0.999 555 V HN 0.501 nan 8.190 nan 0.000 0.472 556 Q N 2.992 122.872 119.800 0.134 0.000 2.241 556 Q HA 0.694 5.034 4.340 0.000 0.000 0.254 556 Q C -0.250 175.832 176.000 0.136 0.000 0.917 556 Q CA 0.220 56.103 55.803 0.133 0.000 0.919 556 Q CB 1.853 30.685 28.738 0.157 0.000 1.237 556 Q HN 0.845 nan 8.270 nan 0.000 0.434 557 S N 2.423 118.165 115.700 0.070 0.000 2.541 557 S HA 0.747 5.217 4.470 0.000 0.000 0.271 557 S C -1.489 173.125 174.600 0.024 0.000 1.133 557 S CA -0.628 57.597 58.200 0.042 0.000 0.876 557 S CB 0.676 63.867 63.200 -0.015 0.000 1.105 557 S HN 0.540 nan 8.310 nan 0.000 0.470 558 I N 2.641 123.228 120.570 0.028 0.000 2.498 558 I HA 0.459 4.629 4.170 0.000 0.000 0.290 558 I C -0.176 175.950 176.117 0.015 0.000 1.032 558 I CA -0.548 60.775 61.300 0.039 0.000 1.073 558 I CB 2.234 40.282 38.000 0.079 0.000 1.251 558 I HN 0.575 nan 8.210 nan 0.000 0.426 559 S N 6.529 122.234 115.700 0.008 0.000 2.549 559 S HA 0.759 5.229 4.470 0.000 0.000 0.297 559 S C -0.789 173.775 174.600 -0.061 0.000 1.115 559 S CA -0.480 57.709 58.200 -0.018 0.000 1.059 559 S CB 0.887 64.081 63.200 -0.011 0.000 1.046 559 S HN 0.423 nan 8.310 nan 0.000 0.506 560 I N 3.404 123.878 120.570 -0.159 0.000 2.439 560 I HA 0.305 4.475 4.170 0.000 0.000 0.285 560 I C -1.010 174.801 176.117 -0.510 0.000 1.021 560 I CA -0.645 60.400 61.300 -0.425 0.000 1.091 560 I CB 1.887 39.572 38.000 -0.526 0.000 1.242 560 I HN 0.511 nan 8.210 nan 0.000 0.439 561 D N 5.505 125.622 120.400 -0.473 0.000 2.456 561 D HA 0.148 4.788 4.640 0.000 0.000 0.219 561 D C 1.018 177.092 176.300 -0.377 0.000 1.126 561 D CA -0.051 53.762 54.000 -0.313 0.000 0.890 561 D CB 0.579 41.272 40.800 -0.180 0.000 1.025 561 D HN 0.446 nan 8.370 nan 0.000 0.511 562 H N 2.385 121.368 119.070 -0.145 0.000 2.546 562 H HA -0.012 4.544 4.556 0.000 0.000 0.277 562 H C 1.096 176.373 175.328 -0.085 0.000 1.004 562 H CA 0.616 56.589 56.048 -0.125 0.000 1.231 562 H CB 0.700 30.413 29.762 -0.080 0.000 1.382 562 H HN 0.606 nan 8.280 nan 0.000 0.580 563 E N 0.749 120.956 120.200 0.011 0.000 2.028 563 E HA -0.085 4.265 4.350 0.000 0.000 0.190 563 E C 1.322 177.909 176.600 -0.023 0.000 0.984 563 E CA 0.538 56.939 56.400 0.002 0.000 0.800 563 E CB 0.170 29.867 29.700 -0.005 0.000 0.758 563 E HN 0.416 nan 8.360 nan 0.000 0.448 564 N N -0.272 118.397 118.700 -0.053 0.000 2.336 564 N HA 0.025 4.765 4.740 0.000 0.000 0.189 564 N C 0.452 175.916 175.510 -0.077 0.000 1.113 564 N CA 0.745 53.763 53.050 -0.054 0.000 0.858 564 N CB 1.156 39.612 38.487 -0.052 0.000 0.970 564 N HN 0.174 nan 8.380 nan 0.000 0.471 565 G N 1.973 110.699 108.800 -0.123 0.000 2.359 565 G HA2 -0.262 3.698 3.960 0.000 0.000 0.298 565 G HA3 -0.262 3.698 3.960 0.000 0.000 0.298 565 G C 0.166 174.942 174.900 -0.208 0.000 1.030 565 G CA 1.027 46.025 45.100 -0.171 0.000 1.149 565 G HN 0.486 nan 8.290 nan 0.000 0.512 566 T N -2.550 111.812 114.554 -0.320 0.000 2.864 566 T HA 0.847 5.197 4.350 0.000 0.000 0.289 566 T C -0.519 173.922 174.700 -0.431 0.000 1.082 566 T CA -1.111 60.865 62.100 -0.207 0.000 1.009 566 T CB 2.338 71.160 68.868 -0.077 0.000 1.234 566 T HN 0.516 nan 8.240 nan 0.000 0.526 567 F N -0.188 119.717 119.950 -0.075 0.000 2.588 567 F HA 0.754 5.281 4.527 0.000 0.000 0.314 567 F C 0.054 175.823 175.800 -0.052 0.000 1.069 567 F CA -0.986 56.970 58.000 -0.074 0.000 0.931 567 F CB 2.566 41.528 39.000 -0.064 0.000 1.260 567 F HN 0.627 nan 8.300 nan 0.000 0.465 568 K N 0.979 121.462 120.400 0.138 0.000 2.507 568 K HA 0.703 5.023 4.320 0.000 0.000 0.251 568 K C -1.079 175.556 176.600 0.059 0.000 0.943 568 K CA -0.554 55.775 56.287 0.069 0.000 0.794 568 K CB 2.022 34.538 32.500 0.026 0.000 1.188 568 K HN 0.863 nan 8.250 nan 0.000 0.428 569 G N 1.787 110.612 108.800 0.042 0.000 2.448 569 G HA2 0.639 4.599 3.960 0.000 0.000 0.324 569 G HA3 0.639 4.599 3.960 0.000 0.000 0.324 569 G C -1.405 173.502 174.900 0.013 0.000 1.203 569 G CA -0.483 44.634 45.100 0.029 0.000 0.954 569 G HN 0.344 nan 8.290 nan 0.000 0.480 570 V N 0.337 120.257 119.914 0.010 0.000 2.760 570 V HA 0.799 4.919 4.120 0.000 0.000 0.309 570 V C -0.034 176.070 176.094 0.016 0.000 1.077 570 V CA -0.807 61.495 62.300 0.005 0.000 0.910 570 V CB 1.664 33.480 31.823 -0.012 0.000 1.008 570 V HN 1.216 nan 8.190 nan 0.000 0.424 571 A N 2.130 124.958 122.820 0.013 0.000 2.355 571 A HA 0.688 5.008 4.320 0.000 0.000 0.317 571 A C -0.645 176.947 177.584 0.014 0.000 1.094 571 A CA -0.535 51.514 52.037 0.020 0.000 0.764 571 A CB 1.213 20.221 19.000 0.013 0.000 1.230 571 A HN 0.793 nan 8.150 nan 0.000 0.448 572 D N 1.769 122.180 120.400 0.019 0.000 2.424 572 D HA 0.065 4.705 4.640 0.000 0.000 0.244 572 D C 1.512 177.815 176.300 0.006 0.000 1.134 572 D CA 0.901 54.908 54.000 0.013 0.000 0.881 572 D CB 1.106 41.916 40.800 0.017 0.000 1.191 572 D HN 0.539 nan 8.370 nan 0.000 0.445 573 S N 1.398 117.098 115.700 0.001 0.000 2.595 573 S HA -0.139 4.331 4.470 0.000 0.000 0.235 573 S C 1.666 176.264 174.600 -0.004 0.000 0.974 573 S CA 0.800 58.998 58.200 -0.003 0.000 0.942 573 S CB -0.317 62.880 63.200 -0.005 0.000 0.766 573 S HN 0.417 nan 8.310 nan 0.000 0.536 574 S N 0.585 116.284 115.700 -0.002 0.000 2.481 574 S HA 0.171 4.641 4.470 0.000 0.000 0.231 574 S C 0.834 175.429 174.600 -0.009 0.000 0.996 574 S CA -0.283 57.914 58.200 -0.006 0.000 0.942 574 S CB -0.167 63.030 63.200 -0.005 0.000 0.768 574 S HN 0.569 nan 8.310 nan 0.000 0.520 575 R N 0.149 120.646 120.500 -0.006 0.000 2.905 575 R HA 0.374 4.714 4.340 0.000 0.000 0.260 575 R C -0.650 175.644 176.300 -0.009 0.000 1.086 575 R CA -0.670 55.424 56.100 -0.010 0.000 0.978 575 R CB 0.620 30.913 30.300 -0.011 0.000 1.215 575 R HN 0.176 nan 8.270 nan 0.000 0.480 576 N N 0.436 119.128 118.700 -0.013 0.000 2.802 576 N HA 0.044 4.784 4.740 0.000 0.000 0.288 576 N C -0.245 175.256 175.510 -0.015 0.000 1.268 576 N CA -0.184 52.858 53.050 -0.013 0.000 1.035 576 N CB 0.263 38.741 38.487 -0.015 0.000 1.353 576 N HN 0.622 nan 8.380 nan 0.000 0.522 577 G N -0.137 108.657 108.800 -0.010 0.000 2.651 577 G HA2 0.531 4.491 3.960 0.000 0.000 0.260 577 G HA3 0.531 4.491 3.960 0.000 0.000 0.260 577 G C -0.854 174.040 174.900 -0.011 0.000 1.216 577 G CA -0.333 44.761 45.100 -0.010 0.000 0.913 577 G HN 0.341 nan 8.290 nan 0.000 0.535 578 A N -1.178 121.634 122.820 -0.013 0.000 2.488 578 A HA 0.800 5.120 4.320 0.000 0.000 0.298 578 A C -0.284 177.293 177.584 -0.011 0.000 1.044 578 A CA 0.017 52.045 52.037 -0.014 0.000 0.693 578 A CB 1.546 20.532 19.000 -0.023 0.000 1.272 578 A HN 1.929 nan 8.150 nan 0.000 0.402 579 A N 1.841 124.656 122.820 -0.007 0.000 2.304 579 A HA 0.810 5.130 4.320 0.000 0.000 0.323 579 A C -0.720 176.857 177.584 -0.013 0.000 1.195 579 A CA -0.363 51.672 52.037 -0.005 0.000 0.826 579 A CB 0.309 19.312 19.000 0.004 0.000 1.184 579 A HN 0.798 nan 8.150 nan 0.000 0.496 580 I N 2.527 123.085 120.570 -0.021 0.000 2.468 580 I HA 0.410 4.580 4.170 0.000 0.000 0.285 580 I C 0.755 176.849 176.117 -0.040 0.000 1.039 580 I CA -0.493 60.790 61.300 -0.029 0.000 1.074 580 I CB 2.067 40.046 38.000 -0.035 0.000 1.228 580 I HN 0.747 nan 8.210 nan 0.000 0.436 581 G N 6.626 115.407 108.800 -0.032 0.000 2.476 581 G HA2 0.560 4.520 3.960 0.000 0.000 0.269 581 G HA3 0.560 4.520 3.960 0.000 0.000 0.269 581 G C -0.381 174.481 174.900 -0.063 0.000 1.195 581 G CA -0.365 44.709 45.100 -0.044 0.000 0.843 581 G HN 0.358 nan 8.290 nan 0.000 0.545 582 I N 1.481 121.990 120.570 -0.101 0.000 2.377 582 I HA 0.306 4.476 4.170 0.000 0.000 0.293 582 I C -0.604 175.468 176.117 -0.076 0.000 0.987 582 I CA -1.095 60.145 61.300 -0.101 0.000 1.185 582 I CB 1.516 39.423 38.000 -0.155 0.000 1.341 582 I HN 0.333 nan 8.210 nan 0.000 0.455 583 N N 8.345 127.013 118.700 -0.053 0.000 2.617 583 N HA 0.655 5.395 4.740 0.000 0.000 0.263 583 N C -0.534 174.953 175.510 -0.038 0.000 1.074 583 N CA -0.303 52.726 53.050 -0.036 0.000 0.841 583 N CB 2.086 40.561 38.487 -0.020 0.000 1.221 583 N HN 0.552 nan 8.380 nan 0.000 0.529 584 L N 0.000 121.193 121.223 -0.050 0.000 2.949 584 L HA 0.000 4.340 4.340 0.000 0.000 0.249 584 L CA 0.000 54.810 54.840 -0.050 0.000 0.813 584 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 584 L HN 0.000 nan 8.230 nan 0.000 0.502